(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid

C21H20N4O5S — CID 70158825

IUPAC(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid
SMILESN[C@@](Cc1cccnc1)(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H20N4O5S/c22-21(20(27)28,13-15-5-4-12-23-14-15)25-31(29,30)18-10-8-17(9-11-18)24-19(26)16-6-2-1-3-7-16/h1-12,14,25H,13,22H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyWCVJMXMGLCSSBK-NRFANRHFSA-N
MW440.48 g/mol
LogP1.59
Rot. Bonds8

About (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid

(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 70158825) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID70158825
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid
SMILESN[C@@](Cc1cccnc1)(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H20N4O5S/c22-21(20(27)28,13-15-5-4-12-23-14-15)25-31(29,30)18-10-8-17(9-11-18)24-19(26)16-6-2-1-3-7-16/h1-12,14,25H,13,22H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyWCVJMXMGLCSSBK-NRFANRHFSA-N
XLogP1.59
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid (CID 70158825) is (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid is N[C@@](Cc1cccnc1)(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is WCVJMXMGLCSSBK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O5S/c22-21(20(27)28,13-15-5-4-12-23-14-15)25-31(29,30)18-10-8-17(9-11-18)24-19(26)16-6-2-1-3-7-16/h1-12,14,25H,13,22H2,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid?
(2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 440.48 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(4-benzamidophenyl)sulfonylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 70158825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).